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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:01:31 UTC

Update Date

2021-09-26 22:58:57 UTC

HMDB ID

HMDB0248596

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aripiprazole lauroxil

Description

aripiprazole lauroxil, also known as aristada or alks 9070, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on aripiprazole lauroxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aripiprazole lauroxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aripiprazole lauroxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652312081619472D          

 45 48  0  0  0  0            999 V2000
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 22  1  0  0  0  0
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 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 38  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END

HMDB0248596
     RDKit          3D
Aripiprazole lauroxil
 96 99  0  0  0  0  0  0  0  0999 V2000
   12.6885    2.0912    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7591    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    1.4522    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.1006    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -0.1033    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.4918    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.8350    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.2676    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -1.7477    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.8940    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.3881   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.4117   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6552    0.5277    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    0.5517    1.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7722    1.7086    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8567    0.5523    1.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2777    0.5236    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9899    0.4594    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 96  1  0
M  END

  Mrv1652312081619472D          

 45 48  0  0  0  0            999 V2000
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 23 24  1  0  0  0  0
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 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248596

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

> <INCHI_KEY>
DDINXHAORAAYAD-UHFFFAOYSA-N

> <FORMULA>
C36H51Cl2N3O4

> <MOLECULAR_WEIGHT>
660.72

> <EXACT_MASS>
659.3256625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.68244412457483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate

> <ALOGPS_LOGP>
7.91

> <JCHEM_LOGP>
9.328087900666665

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.460056905870227

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
183.7414999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1-yl)methyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248596
     RDKit          3D
Aripiprazole lauroxil
 96 99  0  0  0  0  0  0  0  0999 V2000
   12.6885    2.0912    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7591    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    1.4522    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.1006    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -0.1033    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.4918    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.8350    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.2676    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -1.7477    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.8940    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.3881   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.4117   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 15 69  1  0
 15 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 22 75  1  0
 23 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
M  END

HEADER    PROTEIN                                 08-DEC-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-DEC-16         0                                  
HETATM    1  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.336 -17.710   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      18.672  -6.160   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   44 Cl   UNK     0      21.339  -7.700   0.000  0.00  0.00          Cl+0
HETATM   45 Cl   UNK     0      24.006  -6.160   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0248596
HETATM    1  C1  UNL     1      12.689   2.091   0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.419   1.759   1.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.338   1.452   0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.007   1.101   0.707  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.182  -0.103   1.588  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.938  -0.492   2.285  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.859  -0.835   1.224  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.669  -1.268   1.989  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.486  -1.748   1.280  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.747  -0.894   0.361  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.375  -0.388  -0.897  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.269   0.412  -1.583  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.575   0.890  -2.691  1.00  0.00           O  
HETATM   14  O2  UNL     1       2.044   0.601  -1.055  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.945   1.302  -1.579  1.00  0.00           C  
HETATM   16  N1  UNL     1       0.552   0.719  -2.816  1.00  0.00           N  
HETATM   17  C14 UNL     1       1.088   1.225  -4.059  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.419   2.422  -4.209  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.211   0.207  -5.141  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.204  -0.349  -5.316  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.715  -0.924  -4.057  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.570  -2.020  -4.052  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.034  -2.524  -2.870  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.686  -1.980  -1.624  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.180  -2.531  -0.466  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.015  -2.173   0.846  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.558  -0.857   1.283  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.072  -0.800   1.096  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.655   0.528   1.510  1.00  0.00           C  
HETATM   30  N2  UNL     1      -6.039   0.552   1.322  1.00  0.00           N  
HETATM   31  C25 UNL     1      -6.772   1.709   1.654  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.141   1.769   1.016  1.00  0.00           C  
HETATM   33  N3  UNL     1      -8.857   0.552   1.242  1.00  0.00           N  
HETATM   34  C27 UNL     1     -10.278   0.524   1.337  1.00  0.00           C  
HETATM   35  C28 UNL     1     -10.842   0.104   2.527  1.00  0.00           C  
HETATM   36  C29 UNL     1     -12.208   0.076   2.622  1.00  0.00           C  
HETATM   37  C30 UNL     1     -12.990   0.459   1.549  1.00  0.00           C  
HETATM   38  C31 UNL     1     -12.424   0.875   0.372  1.00  0.00           C  
HETATM   39 CL1  UNL     1     -13.363   1.370  -1.018  1.00  0.00          CL  
HETATM   40  C32 UNL     1     -11.032   0.908   0.262  1.00  0.00           C  
HETATM   41 CL2  UNL     1     -10.261   1.427  -1.213  1.00  0.00          CL  
HETATM   42  C33 UNL     1      -8.148  -0.685   1.377  1.00  0.00           C  
HETATM   43  C34 UNL     1      -6.740  -0.550   0.820  1.00  0.00           C  
HETATM   44  C35 UNL     1      -0.838  -0.896  -1.644  1.00  0.00           C  
HETATM   45  C36 UNL     1      -0.361  -0.377  -2.844  1.00  0.00           C  
HETATM   46  H1  UNL     1      13.266   2.888   0.707  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.398   2.422  -0.794  1.00  0.00           H  
HETATM   48  H3  UNL     1      13.339   1.196   0.176  1.00  0.00           H  
HETATM   49  H4  UNL     1      11.173   2.615   1.670  1.00  0.00           H  
HETATM   50  H5  UNL     1      11.680   0.881   1.664  1.00  0.00           H  
HETATM   51  H6  UNL     1      10.603   0.629  -0.641  1.00  0.00           H  
HETATM   52  H7  UNL     1      10.154   2.339  -0.585  1.00  0.00           H  
HETATM   53  H8  UNL     1       8.623   1.986   1.220  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.296   0.856  -0.125  1.00  0.00           H  
HETATM   55  H10 UNL     1       9.608  -0.954   0.995  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.952   0.103   2.369  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.023  -1.360   2.949  1.00  0.00           H  
HETATM   58  H13 UNL     1       7.510   0.352   2.870  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.722   0.158   0.725  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.215  -1.630   0.567  1.00  0.00           H  
HETATM   61  H16 UNL     1       5.410  -0.427   2.701  1.00  0.00           H  
HETATM   62  H17 UNL     1       6.022  -2.078   2.720  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.729  -2.718   0.707  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.744  -2.150   2.050  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.315  -0.028   0.960  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.781  -1.464   0.106  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.489  -1.281  -1.573  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.260   0.211  -0.823  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.170   1.356  -0.824  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.359   2.337  -1.804  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.863  -0.646  -4.856  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.494   0.652  -6.112  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.889   0.455  -5.687  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.128  -1.149  -6.079  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.822  -2.420  -5.024  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.688  -3.363  -2.876  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.528  -2.957   1.478  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.956  -2.215   1.198  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.405  -0.705   2.383  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.142   0.019   0.790  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.400  -1.030   0.080  1.00  0.00           H  
HETATM   82  H37 UNL     1      -4.443  -1.559   1.857  1.00  0.00           H  
HETATM   83  H38 UNL     1      -4.173   1.372   0.949  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.354   0.706   2.587  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.898   1.781   2.751  1.00  0.00           H  
HETATM   86  H41 UNL     1      -6.164   2.602   1.377  1.00  0.00           H  
HETATM   87  H42 UNL     1      -8.743   2.612   1.398  1.00  0.00           H  
HETATM   88  H43 UNL     1      -8.015   1.945  -0.091  1.00  0.00           H  
HETATM   89  H44 UNL     1     -10.231  -0.191   3.350  1.00  0.00           H  
HETATM   90  H45 UNL     1     -12.674  -0.248   3.546  1.00  0.00           H  
HETATM   91  H46 UNL     1     -14.079   0.442   1.608  1.00  0.00           H  
HETATM   92  H47 UNL     1      -8.126  -1.024   2.438  1.00  0.00           H  
HETATM   93  H48 UNL     1      -8.652  -1.494   0.786  1.00  0.00           H  
HETATM   94  H49 UNL     1      -6.237  -1.500   1.070  1.00  0.00           H  
HETATM   95  H50 UNL     1      -6.773  -0.522  -0.297  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.506  -0.436  -0.721  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   69   70
CONECT   16   17   45
CONECT   17   18   18   19
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   22   45
CONECT   22   23   75
CONECT   23   24   24   76
CONECT   24   25   44
CONECT   25   26
CONECT   26   27   77   78
CONECT   27   28   79   80
CONECT   28   29   81   82
CONECT   29   30   83   84
CONECT   30   31   43
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   42
CONECT   34   35   35   40
CONECT   35   36   89
CONECT   36   37   37   90
CONECT   37   38   91
CONECT   38   39   40   40
CONECT   40   41
CONECT   42   43   92   93
CONECT   43   94   95
CONECT   44   45   45   96
END

HMDB0248596
     RDKit          3D
Aripiprazole lauroxil
 96 99  0  0  0  0  0  0  0  0999 V2000
   12.6885    2.0912    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    1.7591    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    1.4522    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.1006    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -0.1033    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.4918    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.8350    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.2676    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -1.7477    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.8940    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.3881   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.4117   -1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.8905   -2.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.6005   -1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.3020   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.7186   -2.8159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.2247   -4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.4224   -4.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.2068   -5.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.3493   -5.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.9239   -4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -2.0204   -4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -2.5237   -2.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -1.9804   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ALKS 9070	ChEBI
ALKS 9072	ChEBI
Aristada	ChEBI
Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester	ChEBI
RDC 3317	ChEBI
RDC-3317	ChEBI
Dodecanoate, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester	Generator
RDC-3317ARIPIPRAZOLE lauroxil	ChEMBL

Chemical Formula

C₃₆H₅₁Cl₂N₃O₄

Average Molecular Weight

660.72

Monoisotopic Molecular Weight

659.3256625

IUPAC Name

(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl dodecanoate

Traditional Name

(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1-yl)methyl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12

InChI Identifier

InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

InChI Key

DDINXHAORAAYAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
Tertiary aliphatic/aromatic amine
1,2-dichlorobenzene
Aniline or substituted anilines
Dialkylarylamine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Fatty acid ester
N-alkylpiperazine
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Lactam
Ether
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248596)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.91	ALOGPS
logP	9.33	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	183.74 m³·mol⁻¹	ChemAxon
Polarizability	76.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	284.445	30932474
DeepCCS	[M+Na]+	259.869	30932474
AllCCS	[M+H]+	244.9	32859911
AllCCS	[M+H-H2O]+	244.4	32859911
AllCCS	[M+NH4]+	245.2	32859911
AllCCS	[M+Na]+	245.3	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	232.2	32859911
AllCCS	[M+HCOO]-	237.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aripiprazole lauroxil	CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12	5070.6	Standard polar	33892256
Aripiprazole lauroxil	CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12	4663.1	Standard non polar	33892256
Aripiprazole lauroxil	CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=CC=CC(Cl)=C3Cl)C=C12	5222.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 10V, Positive-QTOF	splash10-03di-0000908000-9ca083216f3ea90466b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 20V, Positive-QTOF	splash10-03di-2100902000-ff03231fbeb6bdd42e35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 40V, Positive-QTOF	splash10-01p9-2793805000-d64a88e30a9599dfb5c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 10V, Negative-QTOF	splash10-0a4i-0000709000-9e091e058e3e1dd4900c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 20V, Negative-QTOF	splash10-056s-0100902000-5fb97aa2e01fdad5ca58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aripiprazole lauroxil 40V, Negative-QTOF	splash10-002b-0330901000-b2cc3f0d55dadd84cfa9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28651973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aripiprazole lauroxil

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

90930

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Aripiprazole lauroxil (HMDB0248596)

MOL for HMDB0248596 (Aripiprazole lauroxil)

3D MOL for HMDB0248596 (Aripiprazole lauroxil)

3D SDF for HMDB0248596 (Aripiprazole lauroxil)

3D-SDF for HMDB0248596 (Aripiprazole lauroxil)

PDB for HMDB0248596 (Aripiprazole lauroxil)

3D PDB for HMDB0248596 (Aripiprazole lauroxil)

SMILES for HMDB0248596 (Aripiprazole lauroxil)

INCHI for HMDB0248596 (Aripiprazole lauroxil)

Structure for HMDB0248596 (Aripiprazole lauroxil)

3D Structure for HMDB0248596 (Aripiprazole lauroxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra